logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC00799841

 MMsINC code: MMs00169565
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(NC(=O)C=2C(NC(=S)NC=2C)c2ccc(O)cc2)cc1
InChI:   InChI=1/C18H16ClN3O2S/c1-10-15(17(24)21-13-6-4-12(19)5-7-13)16(22-18(25)20-10)11-2-8-14(23)9-3-11/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)/t16-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=55.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -5.6948  SlogP: 3.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184609  Sterimol/B1: 2.50982  Sterimol/B2: 3.16718  Sterimol/B3: 4.50437
  Sterimol/B4: 9.85238  Sterimol/L: 16.4807 
 
 Surface and Volume Properties
  Accessible surface: 589.576  Positive charged surface: 272.804  Negative charged surface: 316.771  Volume: 329.75
  Hydrophobic surface: 401.621  Hydrophilic surface: 187.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.